10090750 -OEChem-08021912413D 55 57 0 0 0 0 0 0 0999 V2000 3.5561 1.9871 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 3.1515 -0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 1.3846 -0.9245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -0.1847 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -1.5566 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -2.3590 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.3962 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 0.6813 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -2.4075 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 0.6901 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 0.6085 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 -2.6123 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 1.0544 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 1.1382 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -2.8344 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -2.7458 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 1.4601 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 1.2306 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 1.1491 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 1.8847 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 1.9685 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -3.6335 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -3.5451 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9949 2.3417 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 1.6908 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -3.9889 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 1.7000 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2182 1.3506 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -3.3187 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 -1.8342 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 0.5216 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 0.3707 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -1.6792 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 -3.1542 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -3.2198 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 0.7058 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 0.8574 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -2.5658 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -2.4059 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 1.4838 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 1.3253 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 2.1716 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6937 2.3176 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 -3.9792 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 -3.8213 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 0.6969 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 2.4506 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -4.6109 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 0.9706 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 2.6826 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 2.0830 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2681 3.3707 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9343 1.1053 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3068 0.5814 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5020 2.3199 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 52 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 51 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 19 2 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 14 21 2 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 23 2 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > DBMET01044 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MHJBZVSGOZTKRH-IZHYLOQSSA-N/SDF?record_type=3d > CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1 > InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- > MHJBZVSGOZTKRH-IZHYLOQSSA-N > C25H27NO2 > 373.4874 > 373.204179113 > 3 > 55 > 43.53815274426459 > 1 > 2 > 0 > 1 > 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol > 5.32 > 4.776387144662378 > -5.61 > 1 > 3 > 1 > 8.765316900642336 > 9.596411291872368 > 41.49 > 125.11700000000002 > 8 > 1 > 9.20e-04 g/l > N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylsulfamate > 0 $$$$